GENERAL INFO

Title: /vacuum/complexes scnircoph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 Ir 1 N 1 O 1 P 2 S 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1395.17994146 Eh
Zero-point correction 0.075854 Eh
Thermal correction to Energy 0.088627 Eh
Thermal correction to Enthalpy 0.089571 Eh
Thermal correction to Gibbs Free Energy 0.033673 Eh
Sum of electronic and zero-point Energies -1395.104087 Eh
Sum of electronic and thermal Energies -1395.091314 Eh
Sum of electronic and thermal Enthalpies -1395.090370 Eh
Sum of electronic and thermal Free Energies -1395.146268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2362 -0.2273 -0.0004 5.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4843 -77.0968 -89.3702 -13.4974 0.0027 -0.0010

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